1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C16H24N2O2S — CID 114336368

IUPAC1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCCNC1CCCN(C2CCS(=O)(=O)C2)c2ccccc21
InChIInChI=1S/C16H24N2O2S/c1-2-17-15-7-5-10-18(13-9-11-21(19,20)12-13)16-8-4-3-6-14(15)16/h3-4,6,8,13,15,17H,2,5,7,9-12H2,1H3
InChIKeyDFZFJLYWFSNPKS-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.12
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine

1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 114336368) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
PubChem CID114336368
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCCNC1CCCN(C2CCS(=O)(=O)C2)c2ccccc21
InChIInChI=1S/C16H24N2O2S/c1-2-17-15-7-5-10-18(13-9-11-21(19,20)12-13)16-8-4-3-6-14(15)16/h3-4,6,8,13,15,17H,2,5,7,9-12H2,1H3
InChIKeyDFZFJLYWFSNPKS-UHFFFAOYSA-N
XLogP2.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine with MolForge

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Related Compounds

N-ethyl-1-(4-ethylcyclohexyl)-3,4-dihydro-2H-quinolin-4-amine
CID 64749629
1-(cyclopentylmethyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336346
1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114335958
1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one
CID 114873303
1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2,2-dimethylbutan-1-one
CID 114335814
N-cyclobutyl-5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 114335871
1-(2,3-dihydro-1H-inden-2-yl)-3-(ethylamino)piperidin-2-one
CID 107849751
N-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114335957
4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-methylbutan-2-ol
CID 114336423
N-methyl-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-6-amine
CID 82393610
N-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336343
N-ethyl-1-[(1-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 107040750

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 114336368) is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine is CCNC1CCCN(C2CCS(=O)(=O)C2)c2ccccc21.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The InChIKey is DFZFJLYWFSNPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-2-17-15-7-5-10-18(13-9-11-21(19,20)12-13)16-8-4-3-6-14(15)16/h3-4,6,8,13,15,17H,2,5,7,9-12H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 308.45 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 114336368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).